(2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine

C21H31N — CID 134310453

IUPAC(2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine
SMILESC=C/C=C\C(=C/C=C)N(C(/C=C\C)=C/C=C\C)C(C)(C)CC
InChIInChI=1S/C21H31N/c1-8-13-17-19(15-10-3)22(21(6,7)12-5)20(16-11-4)18-14-9-2/h8-11,13-18H,1,3,12H2,2,4-7H3/b14-9-,16-11-,17-13-,19-15+,20-18+
InChIKeyKYTLIXKBIXQVOV-HXCDAIJTSA-N
MW297.49 g/mol
LogP6.33
Rot. Bonds9

About (2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine

(2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine (PubChem CID 134310453) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine.

Molecular Properties

Compound Name(2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine
PubChem CID134310453
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine
SMILESC=C/C=C\C(=C/C=C)N(C(/C=C\C)=C/C=C\C)C(C)(C)CC
InChIInChI=1S/C21H31N/c1-8-13-17-19(15-10-3)22(21(6,7)12-5)20(16-11-4)18-14-9-2/h8-11,13-18H,1,3,12H2,2,4-7H3/b14-9-,16-11-,17-13-,19-15+,20-18+
InChIKeyKYTLIXKBIXQVOV-HXCDAIJTSA-N
XLogP6.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine?
The IUPAC name of (2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine (CID 134310453) is (2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine.
What is the SMILES notation for (2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine?
The canonical SMILES for (2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine is C=C/C=C\C(=C/C=C)N(C(/C=C\C)=C/C=C\C)C(C)(C)CC.
What is the InChIKey of (2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine?
The InChIKey is KYTLIXKBIXQVOV-HXCDAIJTSA-N. The full InChI is InChI=1S/C21H31N/c1-8-13-17-19(15-10-3)22(21(6,7)12-5)20(16-11-4)18-14-9-2/h8-11,13-18H,1,3,12H2,2,4-7H3/b14-9-,16-11-,17-13-,19-15+,20-18+.
What are the key properties of (2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine?
(2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine has a molecular weight of 297.49 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6Z)-N-(2-methylbutan-2-yl)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]octa-2,4,6-trien-4-amine is sourced from PubChem (CID 134310453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).